(4-ethyl-2,6-dimethylcyclohexyl) 5-(2,6-dichlorobenzoyl)oxy-6-isocyano-2-[2-methyl-1-(octadecylamino)-1-oxopropan-2-yl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C46H67Cl2N5O5 — CID 23393092

IUPAC(4-ethyl-2,6-dimethylcyclohexyl) 5-(2,6-dichlorobenzoyl)oxy-6-isocyano-2-[2-methyl-1-(octadecylamino)-1-oxopropan-2-yl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1c(C(=O)OC2C(C)CC(CC)CC2C)c2nc(C(C)(C)C(=O)NCCCCCCCCCCCCCCCCCC)[nH]n2c1OC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C46H67Cl2N5O5/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28-50-45(56)46(5,6)44-51-40-37(43(55)57-39-31(3)29-33(9-2)30-32(39)4)38(49-7)41(53(40)52-44)58-42(54)36-34(47)26-25-27-35(36)48/h25-27,31-33,39H,8-24,28-30H2,1-6H3,(H,50,56)(H,51,52)
InChIKeyFBWWQSCKMFKGGP-UHFFFAOYSA-N
MW840.98 g/mol
LogP13.01
Rot. Bonds24

About (4-ethyl-2,6-dimethylcyclohexyl) 5-(2,6-dichlorobenzoyl)oxy-6-isocyano-2-[2-methyl-1-(octadecylamino)-1-oxopropan-2-yl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

(4-ethyl-2,6-dimethylcyclohexyl) 5-(2,6-dichlorobenzoyl)oxy-6-isocyano-2-[2-methyl-1-(octadecylamino)-1-oxopropan-2-yl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 23393092) has the molecular formula C46H67Cl2N5O5 and a molecular weight of 840.98 g/mol. Its IUPAC name is (4-ethyl-2,6-dimethylcyclohexyl) 5-(2,6-dichlorobenzoyl)oxy-6-isocyano-2-[2-methyl-1-(octadecylamino)-1-oxopropan-2-yl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

Compound Name(4-ethyl-2,6-dimethylcyclohexyl) 5-(2,6-dichlorobenzoyl)oxy-6-isocyano-2-[2-methyl-1-(octadecylamino)-1-oxopropan-2-yl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
PubChem CID23393092
Molecular FormulaC46H67Cl2N5O5
Molecular Weight840.98 g/mol
Exact Mass839.45
IUPAC Name(4-ethyl-2,6-dimethylcyclohexyl) 5-(2,6-dichlorobenzoyl)oxy-6-isocyano-2-[2-methyl-1-(octadecylamino)-1-oxopropan-2-yl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1c(C(=O)OC2C(C)CC(CC)CC2C)c2nc(C(C)(C)C(=O)NCCCCCCCCCCCCCCCCCC)[nH]n2c1OC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C46H67Cl2N5O5/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28-50-45(56)46(5,6)44-51-40-37(43(55)57-39-31(3)29-33(9-2)30-32(39)4)38(49-7)41(53(40)52-44)58-42(54)36-34(47)26-25-27-35(36)48/h25-27,31-33,39H,8-24,28-30H2,1-6H3,(H,50,56)(H,51,52)
InChIKeyFBWWQSCKMFKGGP-UHFFFAOYSA-N
XLogP13.01
TPSA119.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.98
LogP ≤ 513.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze (4-ethyl-2,6-dimethylcyclohexyl) 5-(2,6-dichlorobenzoyl)oxy-6-isocyano-2-[2-methyl-1-(octadecylamino)-1-oxopropan-2-yl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-ethyl-2,6-dimethylcyclohexyl) 5-(2,6-dichlorobenzoyl)oxy-6-isocyano-2-[2-methyl-1-(octadecylamino)-1-oxopropan-2-yl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The IUPAC name of (4-ethyl-2,6-dimethylcyclohexyl) 5-(2,6-dichlorobenzoyl)oxy-6-isocyano-2-[2-methyl-1-(octadecylamino)-1-oxopropan-2-yl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 23393092) is (4-ethyl-2,6-dimethylcyclohexyl) 5-(2,6-dichlorobenzoyl)oxy-6-isocyano-2-[2-methyl-1-(octadecylamino)-1-oxopropan-2-yl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.
What is the SMILES notation for (4-ethyl-2,6-dimethylcyclohexyl) 5-(2,6-dichlorobenzoyl)oxy-6-isocyano-2-[2-methyl-1-(octadecylamino)-1-oxopropan-2-yl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The canonical SMILES for (4-ethyl-2,6-dimethylcyclohexyl) 5-(2,6-dichlorobenzoyl)oxy-6-isocyano-2-[2-methyl-1-(octadecylamino)-1-oxopropan-2-yl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is [C-]#[N+]c1c(C(=O)OC2C(C)CC(CC)CC2C)c2nc(C(C)(C)C(=O)NCCCCCCCCCCCCCCCCCC)[nH]n2c1OC(=O)c1c(Cl)cccc1Cl.
What is the InChIKey of (4-ethyl-2,6-dimethylcyclohexyl) 5-(2,6-dichlorobenzoyl)oxy-6-isocyano-2-[2-methyl-1-(octadecylamino)-1-oxopropan-2-yl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The InChIKey is FBWWQSCKMFKGGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H67Cl2N5O5/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28-50-45(56)46(5,6)44-51-40-37(43(55)57-39-31(3)29-33(9-2)30-32(39)4)38(49-7)41(53(40)52-44)58-42(54)36-34(47)26-25-27-35(36)48/h25-27,31-33,39H,8-24,28-30H2,1-6H3,(H,50,56)(H,51,52).
What are the key properties of (4-ethyl-2,6-dimethylcyclohexyl) 5-(2,6-dichlorobenzoyl)oxy-6-isocyano-2-[2-methyl-1-(octadecylamino)-1-oxopropan-2-yl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
(4-ethyl-2,6-dimethylcyclohexyl) 5-(2,6-dichlorobenzoyl)oxy-6-isocyano-2-[2-methyl-1-(octadecylamino)-1-oxopropan-2-yl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 840.98 g/mol, XLogP of 13.01, 24 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethyl-2,6-dimethylcyclohexyl) 5-(2,6-dichlorobenzoyl)oxy-6-isocyano-2-[2-methyl-1-(octadecylamino)-1-oxopropan-2-yl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 23393092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).